2-[1-[2-[(4R,6R)-1-(1,1-difluoroethyl)-6-(3-methoxy-2-methylphenyl)-8-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetyl]piperidin-4-yl]acetic acid

C30H31F5N4O5 — CID 25062476

IUPAC2-[1-[2-[(4R,6R)-1-(1,1-difluoroethyl)-6-(3-methoxy-2-methylphenyl)-8-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetyl]piperidin-4-yl]acetic acid
SMILESCOc1cccc([C@H]2O[C@H](CC(=O)N3CCC(CC(=O)O)CC3)c3nnc(C(C)(F)F)n3-c3ccc(C(F)(F)F)cc32)c1C
InChIInChI=1S/C30H31F5N4O5/c1-16-19(5-4-6-22(16)43-3)26-20-14-18(30(33,34)35)7-8-21(20)39-27(36-37-28(39)29(2,31)32)23(44-26)15-24(40)38-11-9-17(10-12-38)13-25(41)42/h4-8,14,17,23,26H,9-13,15H2,1-3H3,(H,41,42)/t23-,26-/m1/s1
InChIKeyHCEOHXZPFKLHPQ-ZEQKJWHPSA-N
MW622.59 g/mol
LogP5.98
Rot. Bonds7

About 2-[1-[2-[(4R,6R)-1-(1,1-difluoroethyl)-6-(3-methoxy-2-methylphenyl)-8-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetyl]piperidin-4-yl]acetic acid

2-[1-[2-[(4R,6R)-1-(1,1-difluoroethyl)-6-(3-methoxy-2-methylphenyl)-8-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetyl]piperidin-4-yl]acetic acid (PubChem CID 25062476) has the molecular formula C30H31F5N4O5 and a molecular weight of 622.59 g/mol. Its IUPAC name is 2-[1-[2-[(4R,6R)-1-(1,1-difluoroethyl)-6-(3-methoxy-2-methylphenyl)-8-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[2-[(4R,6R)-1-(1,1-difluoroethyl)-6-(3-methoxy-2-methylphenyl)-8-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetyl]piperidin-4-yl]acetic acid
PubChem CID25062476
Molecular FormulaC30H31F5N4O5
Molecular Weight622.59 g/mol
Exact Mass622.22
IUPAC Name2-[1-[2-[(4R,6R)-1-(1,1-difluoroethyl)-6-(3-methoxy-2-methylphenyl)-8-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetyl]piperidin-4-yl]acetic acid
SMILESCOc1cccc([C@H]2O[C@H](CC(=O)N3CCC(CC(=O)O)CC3)c3nnc(C(C)(F)F)n3-c3ccc(C(F)(F)F)cc32)c1C
InChIInChI=1S/C30H31F5N4O5/c1-16-19(5-4-6-22(16)43-3)26-20-14-18(30(33,34)35)7-8-21(20)39-27(36-37-28(39)29(2,31)32)23(44-26)15-24(40)38-11-9-17(10-12-38)13-25(41)42/h4-8,14,17,23,26H,9-13,15H2,1-3H3,(H,41,42)/t23-,26-/m1/s1
InChIKeyHCEOHXZPFKLHPQ-ZEQKJWHPSA-N
XLogP5.98
TPSA106.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.59
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[1-[2-[(4R,6R)-1-(1,1-difluoroethyl)-6-(3-methoxy-2-methylphenyl)-8-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetyl]piperidin-4-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[(4R,6R)-1-(1,1-difluoroethyl)-6-(3-methoxy-2-methylphenyl)-8-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-[2-[(4R,6R)-1-(1,1-difluoroethyl)-6-(3-methoxy-2-methylphenyl)-8-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetyl]piperidin-4-yl]acetic acid (CID 25062476) is 2-[1-[2-[(4R,6R)-1-(1,1-difluoroethyl)-6-(3-methoxy-2-methylphenyl)-8-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[2-[(4R,6R)-1-(1,1-difluoroethyl)-6-(3-methoxy-2-methylphenyl)-8-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-[2-[(4R,6R)-1-(1,1-difluoroethyl)-6-(3-methoxy-2-methylphenyl)-8-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetyl]piperidin-4-yl]acetic acid is COc1cccc([C@H]2O[C@H](CC(=O)N3CCC(CC(=O)O)CC3)c3nnc(C(C)(F)F)n3-c3ccc(C(F)(F)F)cc32)c1C.
What is the InChIKey of 2-[1-[2-[(4R,6R)-1-(1,1-difluoroethyl)-6-(3-methoxy-2-methylphenyl)-8-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetyl]piperidin-4-yl]acetic acid?
The InChIKey is HCEOHXZPFKLHPQ-ZEQKJWHPSA-N. The full InChI is InChI=1S/C30H31F5N4O5/c1-16-19(5-4-6-22(16)43-3)26-20-14-18(30(33,34)35)7-8-21(20)39-27(36-37-28(39)29(2,31)32)23(44-26)15-24(40)38-11-9-17(10-12-38)13-25(41)42/h4-8,14,17,23,26H,9-13,15H2,1-3H3,(H,41,42)/t23-,26-/m1/s1.
What are the key properties of 2-[1-[2-[(4R,6R)-1-(1,1-difluoroethyl)-6-(3-methoxy-2-methylphenyl)-8-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetyl]piperidin-4-yl]acetic acid?
2-[1-[2-[(4R,6R)-1-(1,1-difluoroethyl)-6-(3-methoxy-2-methylphenyl)-8-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetyl]piperidin-4-yl]acetic acid has a molecular weight of 622.59 g/mol, XLogP of 5.98, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-[(4R,6R)-1-(1,1-difluoroethyl)-6-(3-methoxy-2-methylphenyl)-8-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 25062476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).